Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.037 |
|
|
|
2 |
O |
-0.156 |
|
|
|
3 |
O |
-0.156 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.971 |
0.971 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.283 |
-4.411 |
0.000 |
y |
-4.411 |
-17.171 |
0.000 |
z |
0.000 |
0.000 |
-18.003 |
|
Traceless |
| x | y | z |
x |
3.304 |
-4.411 |
0.000 |
y |
-4.411 |
-1.027 |
0.000 |
z |
0.000 |
0.000 |
-2.277 |
|
Polar |
3z2-r2 | -4.553 |
x2-y2 | 2.888 |
xy | -4.411 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.826 |
-0.428 |
0.000 |
y |
-0.428 |
4.388 |
0.000 |
z |
0.000 |
0.000 |
2.816 |
<r2> (average value of r
2) Å
2
<r2> |
40.048 |
(<r2>)1/2 |
6.328 |